[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate

C48H54N6O8 — CID 59013357

About [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate (PubChem CID 59013357) has the molecular formula C48H54N6O8 and a molecular weight of 842.99 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate
• PubChem CID: 59013357
• Molecular Formula: C48H54N6O8
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.40
• IUPAC Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCC(c3ccccc3)CC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C48H54N6O8/c49-27-13-12-21-39(43(55)45-51-38-20-10-11-22-42(38)62-45)50-44(56)41-30-37(61-48(59)53-28-25-36(26-29-53)35-18-8-3-9-19-35)31-54(41)46(57)40(24-23-33-14-4-1-5-15-33)52-47(58)60-32-34-16-6-2-7-17-34/h1-11,14-20,22,36-37,39-41H,12-13,21,23-32,49H2,(H,50,56)(H,52,58)/t37-,39+,40-,41+/m1/s1
• InChIKey: LYRALOYTFFZGKR-VABQMQHFSA-N
• XLogP: 6.54
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate (CID 59013357) is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCC(c3ccccc3)CC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate?

The InChIKey is LYRALOYTFFZGKR-VABQMQHFSA-N. The full InChI is InChI=1S/C48H54N6O8/c49-27-13-12-21-39(43(55)45-51-38-20-10-11-22-42(38)62-45)50-44(56)41-30-37(61-48(59)53-28-25-36(26-29-53)35-18-8-3-9-19-35)31-54(41)46(57)40(24-23-33-14-4-1-5-15-33)52-47(58)60-32-34-16-6-2-7-17-34/h1-11,14-20,22,36-37,39-41H,12-13,21,23-32,49H2,(H,50,56)(H,52,58)/t37-,39+,40-,41+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate?

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate has a molecular weight of 842.99 g/mol, XLogP of 6.54, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 59013357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).